checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0034 A Wavelength=0.71073
Cell: a=16.4355(3) b=13.0381(2) c=6.5149(1)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1396.06(4) 1396.06(4)
Space group P c a 21 Pca2(1)
Hall group P 2c -2ac P 2c -2ac
Moiety formula C16 H12 O6, H2 O ?
Sum formula C16 H14 O7 C16 H14 O7
Mr 318.27 318.27
Dx,g cm-3 1.514 1.514
Z 4 4
Mu (mm-1) 0.120 0.120
F000 664.0 664.0
F000' 664.44
h,k,lmax 19,15,7 19,15,7
Nref 1354[ 2463] 1347
Tmin,Tmax 0.979,0.992 0.965,0.992
Tmin' 0.965
Correction method= EMPIRICAL
Data completeness= 0.99/0.55 Theta(max)= 25.030
R(reflections)= 0.0353( 1249) wR2(reflections)= 0.0956( 1347)
S = 0.889 Npar= 218

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level B PLAT420_ALERT_2_B D-H Without Acceptor O1W - H2W ... ?
Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 6.18 PLAT731_ALERT_1_C Bond Calc 0.83(5), Rep 0.825(18) ...... 2.78 su-Ra O1W -H1W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.83(4), Rep 0.828(18) ...... 2.22 su-Ra O1W -H2W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(5), Rep 0.825(18) ...... 2.78 su-Ra O1W -H1W 1.555 1.555
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 1347 Count of symmetry unique reflns 1354 Completeness (_total/calc) 99.48% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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